3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole

C8H2F12N2 — CID 45074915

IUPAC3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C8H2F12N2/c9-4(10,2-1-3(22-21-2)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)
InChIKeyMWWFPMSATDOKQQ-UHFFFAOYSA-N
MW354.09 g/mol
LogP4.35
Rot. Bonds3

About 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole

3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 45074915) has the molecular formula C8H2F12N2 and a molecular weight of 354.09 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID45074915
Molecular FormulaC8H2F12N2
Molecular Weight354.09 g/mol
Exact Mass354.00
IUPAC Name3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1
InChIInChI=1S/C8H2F12N2/c9-4(10,2-1-3(22-21-2)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22)
InChIKeyMWWFPMSATDOKQQ-UHFFFAOYSA-N
XLogP4.35
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.09
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole (CID 45074915) is 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]1.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MWWFPMSATDOKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F12N2/c9-4(10,2-1-3(22-21-2)5(11,12)13)6(14,15)7(16,17)8(18,19)20/h1H,(H,21,22).
What are the key properties of 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 354.09 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 45074915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).